3-[[3-azanyl-4-(2,5-dimethyl-4-pyridin-3-ylcarbonyl-piperazin-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[3-azanyl-4-(2,5-dimethyl-4-pyridin-3-ylcarbonyl-piperazin-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-amino-4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-amino-4-[2,5-dimethyl-4-[oxo(3-pyridinyl)methyl]-1-piperazinyl]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-amino-4-[2,5-dimethyl-4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[3-amino-4-(2,5-dimethyl-4-nicotinoyl-piperazino)benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C26H29N5O4S MolecularWeight: 507.60456

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(C(CN1C(=O)C2=CN=CC=C2)C)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)N

Isomeric SMILES

CC1CN(C(CN1C(=O)C2=CN=CC=C2)C)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)N

InChI

InChI=1S/C26H29N5O4S/c1-16-15-31(26(35)19-5-3-9-28-13-19)17(2)14-30(16)22-8-7-18(11-20(22)27)25(34)29-21(12-24(32)33)23-6-4-10-36-23/h3-11,13,16-17,21H,12,14-15,27H2,1-2H3,(H,29,34)(H,32,33)